GENERAL INFO

Title: 000118119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.990149493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0039 0.8280 -0.3751 1.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0453 -65.9529 -74.4805 -1.9153 -4.6258 -4.9711

JOB |

Energies

Energy Value Units
SCF Done: -537.990154403 Eh
Zero-point correction 0.196462 Eh
Thermal correction to Energy 0.207401 Eh
Thermal correction to Enthalpy 0.208345 Eh
Thermal correction to Gibbs Free Energy 0.157966 Eh
Sum of electronic and zero-point Energies -537.793692 Eh
Sum of electronic and thermal Energies -537.782753 Eh
Sum of electronic and thermal Enthalpies -537.781809 Eh
Sum of electronic and thermal Free Energies -537.832189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0555 -0.7953 -0.2963 1.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7493 -65.3740 -74.9576 -1.8408 4.5390 4.6089

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